4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine

C9H10N4S — CID 21482783

IUPAC4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(Sc2ncc[nH]2)cc1N
InChIInChI=1S/C9H10N4S/c10-7-2-1-6(5-8(7)11)14-9-12-3-4-13-9/h1-5H,10-11H2,(H,12,13)
InChIKeyVBJLVFOYSVKBNO-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.73
Rot. Bonds2

About 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine

4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine (PubChem CID 21482783) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine
PubChem CID21482783
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(Sc2ncc[nH]2)cc1N
InChIInChI=1S/C9H10N4S/c10-7-2-1-6(5-8(7)11)14-9-12-3-4-13-9/h1-5H,10-11H2,(H,12,13)
InChIKeyVBJLVFOYSVKBNO-UHFFFAOYSA-N
XLogP1.73
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine (CID 21482783) is 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine is Nc1ccc(Sc2ncc[nH]2)cc1N.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine?
The InChIKey is VBJLVFOYSVKBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c10-7-2-1-6(5-8(7)11)14-9-12-3-4-13-9/h1-5H,10-11H2,(H,12,13).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine?
4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine has a molecular weight of 206.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine is sourced from PubChem (CID 21482783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).